REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zmx_1_G DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVDLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRXXXX XXXVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 12 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 13 K N 2.368 122.771 120.400 0.006 0.000 2.180 13 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 13 K C -0.260 176.398 176.600 0.097 0.000 1.014 13 K CA -0.729 55.587 56.287 0.049 0.000 0.913 13 K CB 0.331 32.873 32.500 0.069 0.000 1.008 13 K HN 0.625 nan 8.250 nan 0.000 0.490 14 Y N 0.996 121.307 120.300 0.018 0.000 2.511 14 Y HA 0.154 4.704 4.550 0.000 0.000 0.332 14 Y C 0.694 176.635 175.900 0.067 0.000 1.177 14 Y CA 0.571 58.692 58.100 0.034 0.000 1.422 14 Y CB 0.292 38.774 38.460 0.036 0.000 1.271 14 Y HN 0.796 nan 8.280 nan 0.000 0.550 15 A N 3.207 125.648 122.820 -0.632 0.000 2.899 15 A HA -0.262 4.058 4.320 -0.000 0.000 0.257 15 A C 0.550 178.045 177.584 -0.148 0.000 1.335 15 A CA 1.015 52.764 52.037 -0.480 0.000 0.924 15 A CB -2.392 16.271 19.000 -0.562 0.000 1.105 15 A HN 0.808 nan 8.150 nan 0.000 0.765 16 E N -0.585 119.518 120.200 -0.162 0.000 2.442 16 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 16 E C 1.369 177.840 176.600 -0.215 0.000 1.004 16 E CA 0.876 57.088 56.400 -0.313 0.000 0.928 16 E CB 0.205 29.758 29.700 -0.245 0.000 0.937 16 E HN 1.635 nan 8.360 nan 0.000 0.446 17 G N 3.129 111.781 108.800 -0.247 0.000 2.416 17 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 17 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 17 G C 0.717 175.584 174.900 -0.054 0.000 0.985 17 G CA 1.180 46.213 45.100 -0.111 0.000 0.934 17 G HN 0.610 nan 8.290 nan 0.000 0.513 18 T N -4.378 110.154 114.554 -0.037 0.000 3.084 18 T HA 0.468 4.818 4.350 -0.000 0.000 0.270 18 T C 0.425 175.132 174.700 0.011 0.000 1.008 18 T CA 0.058 62.144 62.100 -0.024 0.000 0.900 18 T CB 0.738 69.567 68.868 -0.065 0.000 1.084 18 T HN 0.260 nan 8.240 nan 0.000 0.538 19 Q N 2.417 122.244 119.800 0.045 0.000 2.353 19 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 19 Q C -2.644 173.403 176.000 0.078 0.000 1.045 19 Q CA -1.909 53.933 55.803 0.066 0.000 0.811 19 Q CB 2.677 31.472 28.738 0.095 0.000 1.305 19 Q HN 0.276 nan 8.270 nan 0.000 0.447 20 P HA 0.221 nan 4.420 nan 0.000 0.289 20 P C -0.281 177.109 177.300 0.150 0.000 1.299 20 P CA -0.619 62.551 63.100 0.116 0.000 0.766 20 P CB 0.548 32.314 31.700 0.109 0.000 1.226 21 F N 0.523 120.496 119.950 0.038 0.000 2.612 21 F HA 0.029 4.556 4.527 -0.000 0.000 0.389 21 F C 0.199 176.023 175.800 0.041 0.000 1.055 21 F CA 1.306 59.330 58.000 0.039 0.000 1.232 21 F CB -0.073 38.945 39.000 0.030 0.000 1.044 21 F HN 0.066 nan 8.300 nan 0.000 0.560 22 T N 6.283 120.654 114.554 -0.305 0.000 2.792 22 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 22 T C -0.833 173.747 174.700 -0.200 0.000 0.990 22 T CA -0.592 61.424 62.100 -0.140 0.000 0.960 22 T CB 1.357 70.192 68.868 -0.055 0.000 0.939 22 T HN 0.304 nan 8.240 nan 0.000 0.439 23 V N 5.190 125.082 119.914 -0.037 0.000 2.398 23 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 23 V C -0.291 175.818 176.094 0.025 0.000 1.026 23 V CA -0.836 61.463 62.300 -0.002 0.000 0.868 23 V CB 1.417 33.282 31.823 0.070 0.000 0.982 23 V HN 0.712 nan 8.190 nan 0.000 0.443 24 L N 5.631 126.885 121.223 0.051 0.000 2.296 24 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 24 L C -0.632 176.295 176.870 0.094 0.000 1.023 24 L CA -0.657 54.246 54.840 0.104 0.000 0.812 24 L CB 1.499 43.673 42.059 0.192 0.000 1.223 24 L HN 0.383 nan 8.230 nan 0.000 0.421 25 I N 3.494 124.125 120.570 0.100 0.000 2.312 25 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 25 I C 0.301 176.510 176.117 0.154 0.000 1.031 25 I CA -0.190 61.171 61.300 0.101 0.000 1.293 25 I CB 0.724 38.791 38.000 0.112 0.000 1.403 25 I HN 0.578 nan 8.210 nan 0.000 0.484 26 E N 4.178 124.473 120.200 0.159 0.000 2.244 26 E HA 0.864 5.214 4.350 -0.000 0.000 0.266 26 E C 0.006 176.775 176.600 0.282 0.000 0.914 26 E CA -0.717 55.838 56.400 0.257 0.000 0.794 26 E CB 3.025 32.835 29.700 0.183 0.000 1.210 26 E HN 0.789 nan 8.360 nan 0.000 0.414 27 G N 1.353 110.334 108.800 0.301 0.000 2.325 27 G HA2 0.027 3.987 3.960 -0.000 0.000 0.297 27 G HA3 0.027 3.987 3.960 -0.000 0.000 0.297 27 G C -0.866 173.941 174.900 -0.156 0.000 1.448 27 G CA -0.947 44.219 45.100 0.110 0.000 0.838 27 G HN 0.309 nan 8.290 nan 0.000 0.579 28 N N -0.664 117.887 118.700 -0.249 0.000 2.326 28 N HA 0.217 4.957 4.740 -0.000 0.000 0.239 28 N C 0.922 176.480 175.510 0.080 0.000 1.301 28 N CA -0.313 52.648 53.050 -0.149 0.000 0.909 28 N CB 0.318 38.779 38.487 -0.043 0.000 1.156 28 N HN 0.452 nan 8.380 nan 0.000 0.462 29 I N 0.657 121.333 120.570 0.176 0.000 2.683 29 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 29 I C 1.525 177.722 176.117 0.134 0.000 1.175 29 I CA 0.633 62.065 61.300 0.220 0.000 1.429 29 I CB -0.021 38.156 38.000 0.296 0.000 1.371 29 I HN 0.769 nan 8.210 nan 0.000 0.569 30 G N 4.033 112.899 108.800 0.109 0.000 2.176 30 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 30 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 30 G C 0.692 175.620 174.900 0.047 0.000 1.024 30 G CA 0.480 45.619 45.100 0.064 0.000 0.755 30 G HN 0.808 nan 8.290 nan 0.000 0.507 31 S N -0.802 114.929 115.700 0.052 0.000 2.575 31 S HA 0.443 4.913 4.470 -0.000 0.000 0.215 31 S C 1.883 176.494 174.600 0.019 0.000 0.966 31 S CA 0.925 59.140 58.200 0.025 0.000 0.911 31 S CB 0.477 63.689 63.200 0.020 0.000 0.780 31 S HN 2.286 nan 8.310 nan 0.000 0.514 32 G N 1.612 110.437 108.800 0.041 0.000 2.171 32 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.238 32 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.238 32 G C 0.596 175.545 174.900 0.082 0.000 1.039 32 G CA 0.381 45.510 45.100 0.049 0.000 0.759 32 G HN 0.503 nan 8.290 nan 0.000 0.501 33 K N -0.601 119.854 120.400 0.092 0.000 2.025 33 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 33 K C 2.688 179.381 176.600 0.154 0.000 1.049 33 K CA 1.876 58.243 56.287 0.133 0.000 0.933 33 K CB -0.254 32.321 32.500 0.125 0.000 0.714 33 K HN 0.420 nan 8.250 nan 0.000 0.438 34 T N 0.402 115.018 114.554 0.104 0.000 2.746 34 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 34 T C 1.996 176.738 174.700 0.071 0.000 1.039 34 T CA 1.684 63.833 62.100 0.080 0.000 1.142 34 T CB -0.429 68.472 68.868 0.054 0.000 0.866 34 T HN 0.204 nan 8.240 nan 0.000 0.444 35 T N 0.821 115.410 114.554 0.058 0.000 2.708 35 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 35 T C 1.610 176.261 174.700 -0.081 0.000 1.037 35 T CA 1.115 63.218 62.100 0.006 0.000 1.146 35 T CB -0.489 68.383 68.868 0.007 0.000 0.865 35 T HN 0.475 nan 8.240 nan 0.000 0.435 36 Y N 1.227 121.455 120.300 -0.121 0.000 2.165 36 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 36 Y C 1.929 177.878 175.900 0.081 0.000 1.155 36 Y CA 1.184 59.215 58.100 -0.115 0.000 1.164 36 Y CB -0.368 38.102 38.460 0.016 0.000 0.978 36 Y HN 0.131 nan 8.280 nan 0.000 0.513 37 L N 0.174 121.504 121.223 0.179 0.000 2.291 37 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 37 L C 1.899 178.892 176.870 0.205 0.000 1.120 37 L CA 0.796 55.763 54.840 0.211 0.000 0.799 37 L CB -0.498 41.648 42.059 0.145 0.000 0.925 37 L HN 0.198 nan 8.230 nan 0.000 0.446 38 N N -0.855 117.912 118.700 0.113 0.000 2.364 38 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 38 N C 1.626 177.238 175.510 0.169 0.000 1.022 38 N CA 0.948 54.070 53.050 0.119 0.000 0.883 38 N CB -0.252 38.295 38.487 0.099 0.000 0.965 38 N HN 0.363 nan 8.380 nan 0.000 0.438 39 H N -1.077 117.958 119.070 -0.057 0.000 2.521 39 H HA 0.064 4.620 4.556 -0.000 0.000 0.286 39 H C 1.072 176.220 175.328 -0.300 0.000 1.034 39 H CA 0.463 56.376 56.048 -0.225 0.000 1.278 39 H CB -0.315 29.225 29.762 -0.370 0.000 1.386 39 H HN 0.256 nan 8.280 nan 0.000 0.567 40 F N -0.246 119.730 119.950 0.043 0.000 2.776 40 F HA 0.089 4.616 4.527 -0.000 0.000 0.300 40 F C 2.195 177.996 175.800 0.001 0.000 1.116 40 F CA 0.092 58.161 58.000 0.115 0.000 1.375 40 F CB 0.286 39.355 39.000 0.114 0.000 1.109 40 F HN 0.060 nan 8.300 nan 0.000 0.585 41 E N 1.869 122.114 120.200 0.075 0.000 2.114 41 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 41 E C 1.875 178.404 176.600 -0.119 0.000 1.008 41 E CA 1.854 58.252 56.400 -0.004 0.000 0.810 41 E CB -0.163 29.523 29.700 -0.023 0.000 0.739 41 E HN 0.450 nan 8.360 nan 0.000 0.456 42 K N -0.911 119.276 120.400 -0.354 0.000 2.589 42 K HA -0.103 4.217 4.320 -0.000 0.000 0.192 42 K C 0.170 176.470 176.600 -0.501 0.000 1.029 42 K CA 0.829 56.837 56.287 -0.465 0.000 1.031 42 K CB -0.041 32.111 32.500 -0.580 0.000 0.821 42 K HN 0.317 nan 8.250 nan 0.000 0.502 43 Y N 0.264 120.592 120.300 0.046 0.000 2.682 43 Y HA 0.291 4.841 4.550 0.000 0.000 0.251 43 Y C 1.295 177.233 175.900 0.063 0.000 1.172 43 Y CA -0.982 57.153 58.100 0.057 0.000 1.186 43 Y CB 0.660 39.174 38.460 0.088 0.000 1.216 43 Y HN -0.106 nan 8.280 nan 0.000 0.540 44 K N 1.014 121.495 120.400 0.134 0.000 2.127 44 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 44 K C 0.905 177.559 176.600 0.090 0.000 1.047 44 K CA 1.361 57.706 56.287 0.097 0.000 0.927 44 K CB -0.160 32.370 32.500 0.049 0.000 0.716 44 K HN 0.573 nan 8.250 nan 0.000 0.450 45 N N 0.727 119.480 118.700 0.089 0.000 2.459 45 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 45 N C 0.475 176.032 175.510 0.078 0.000 1.046 45 N CA 1.130 54.222 53.050 0.071 0.000 0.904 45 N CB 0.054 38.578 38.487 0.061 0.000 0.964 45 N HN 0.314 nan 8.380 nan 0.000 0.444 46 D N -0.475 119.989 120.400 0.108 0.000 2.479 46 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 46 D C -0.258 176.097 176.300 0.092 0.000 1.104 46 D CA 0.069 54.124 54.000 0.091 0.000 0.849 46 D CB 1.314 42.169 40.800 0.092 0.000 1.072 46 D HN 0.040 nan 8.370 nan 0.000 0.502 47 I N 0.639 121.281 120.570 0.119 0.000 2.499 47 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 47 I C -0.860 175.310 176.117 0.089 0.000 1.048 47 I CA -0.875 60.493 61.300 0.114 0.000 1.062 47 I CB 2.106 40.209 38.000 0.172 0.000 1.238 47 I HN -0.027 nan 8.210 nan 0.000 0.426 48 C N 7.915 127.253 119.300 0.064 0.000 2.555 48 C HA 0.518 4.978 4.460 -0.000 0.000 0.385 48 C C -0.305 174.702 174.990 0.028 0.000 1.296 48 C CA -0.292 58.752 59.018 0.043 0.000 1.757 48 C CB -0.607 27.154 27.740 0.035 0.000 2.445 48 C HN 0.589 nan 8.230 nan 0.000 0.571 49 L N 8.303 129.540 121.223 0.024 0.000 2.401 49 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 49 L C -0.865 176.000 176.870 -0.007 0.000 1.004 49 L CA -0.043 54.803 54.840 0.010 0.000 0.881 49 L CB 0.807 42.894 42.059 0.046 0.000 1.219 49 L HN 0.644 nan 8.230 nan 0.000 0.441 50 L N 4.393 125.600 121.223 -0.028 0.000 2.276 50 L HA 0.492 4.832 4.340 -0.000 0.000 0.286 50 L C 0.774 177.611 176.870 -0.055 0.000 1.024 50 L CA -0.565 54.246 54.840 -0.047 0.000 0.826 50 L CB 1.514 43.534 42.059 -0.066 0.000 1.211 50 L HN 0.651 nan 8.230 nan 0.000 0.422 51 T N -0.812 113.708 114.554 -0.056 0.000 2.828 51 T HA 0.129 4.479 4.350 -0.000 0.000 0.290 51 T C 0.262 174.895 174.700 -0.113 0.000 1.019 51 T CA -0.697 61.367 62.100 -0.060 0.000 1.031 51 T CB 1.099 69.937 68.868 -0.051 0.000 1.001 51 T HN 0.584 nan 8.240 nan 0.000 0.531 52 E N 2.508 122.640 120.200 -0.113 0.000 2.558 52 E HA 0.025 4.375 4.350 -0.000 0.000 0.255 52 E C -1.764 174.592 176.600 -0.407 0.000 0.968 52 E CA -1.365 54.912 56.400 -0.205 0.000 0.939 52 E CB 0.381 29.996 29.700 -0.141 0.000 0.921 52 E HN 0.468 nan 8.360 nan 0.000 0.477 53 P HA -0.002 nan 4.420 nan 0.000 0.226 53 P C 0.576 177.096 177.300 -1.301 0.000 1.783 53 P CA 0.101 62.787 63.100 -0.691 0.000 0.980 53 P CB 0.032 31.444 31.700 -0.481 0.000 1.967 54 V N 0.829 120.155 119.914 -0.979 0.000 2.453 54 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 54 V C 2.408 178.298 176.094 -0.341 0.000 1.048 54 V CA 1.440 63.281 62.300 -0.765 0.000 1.049 54 V CB -1.152 30.495 31.823 -0.293 0.000 0.672 54 V HN 0.272 nan 8.190 nan 0.000 0.457 55 E N 1.317 121.364 120.200 -0.256 0.000 2.085 55 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 55 E C 2.127 178.702 176.600 -0.041 0.000 0.994 55 E CA 1.365 57.702 56.400 -0.106 0.000 0.801 55 E CB -0.386 29.261 29.700 -0.089 0.000 0.743 55 E HN 0.618 nan 8.360 nan 0.000 0.453 56 K N 0.167 120.514 120.400 -0.088 0.000 2.057 56 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 56 K C 1.994 178.825 176.600 0.385 0.000 1.049 56 K CA 1.280 57.634 56.287 0.112 0.000 0.931 56 K CB -0.145 32.404 32.500 0.083 0.000 0.714 56 K HN 0.255 nan 8.250 nan 0.000 0.440 57 W N 1.101 122.536 121.300 0.226 0.000 2.467 57 W HA 0.023 4.683 4.660 -0.000 0.000 0.275 57 W C 1.778 178.402 176.519 0.175 0.000 1.239 57 W CA 0.213 57.740 57.345 0.304 0.000 1.266 57 W CB -0.578 29.081 29.460 0.330 0.000 1.112 57 W HN 0.065 nan 8.180 nan 0.000 0.576 58 R N -0.166 120.510 120.500 0.293 0.000 2.246 58 R HA -0.027 4.313 4.340 -0.000 0.000 0.199 58 R C -0.034 176.312 176.300 0.076 0.000 0.984 58 R CA 0.471 56.660 56.100 0.148 0.000 1.015 58 R CB -0.171 30.187 30.300 0.096 0.000 0.930 58 R HN -0.035 nan 8.270 nan 0.000 0.475 59 N N 0.131 118.882 118.700 0.085 0.000 2.707 59 N HA 0.072 4.812 4.740 -0.000 0.000 0.249 59 N C -1.656 173.873 175.510 0.030 0.000 1.299 59 N CA -0.156 52.915 53.050 0.035 0.000 0.769 59 N CB 1.239 39.740 38.487 0.024 0.000 1.236 59 N HN -0.258 nan 8.380 nan 0.000 0.524 60 V N 2.921 122.821 119.914 -0.024 0.000 2.284 60 V HA 0.318 4.438 4.120 -0.000 0.000 0.260 60 V C 0.340 176.384 176.094 -0.084 0.000 1.084 60 V CA -0.867 61.369 62.300 -0.107 0.000 0.894 60 V CB 0.225 31.859 31.823 -0.315 0.000 1.119 60 V HN 0.657 nan 8.190 nan 0.000 0.484 61 N N 4.423 123.096 118.700 -0.044 0.000 2.707 61 N HA -0.254 4.486 4.740 -0.000 0.000 0.253 61 N C 1.315 176.806 175.510 -0.032 0.000 0.998 61 N CA 1.420 54.451 53.050 -0.031 0.000 0.751 61 N CB -0.880 37.588 38.487 -0.032 0.000 0.920 61 N HN 1.311 nan 8.380 nan 0.000 0.539 62 G N -2.892 105.891 108.800 -0.029 0.000 2.317 62 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.227 62 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.227 62 G C 0.081 174.951 174.900 -0.049 0.000 1.042 62 G CA 0.157 45.238 45.100 -0.031 0.000 0.623 62 G HN 0.476 nan 8.290 nan 0.000 0.509 63 V N 2.093 121.966 119.914 -0.069 0.000 2.614 63 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 63 V C 0.205 176.236 176.094 -0.105 0.000 1.049 63 V CA -0.084 62.150 62.300 -0.111 0.000 1.038 63 V CB 1.741 33.483 31.823 -0.136 0.000 0.980 63 V HN 0.345 nan 8.190 nan 0.000 0.481 64 D N 4.013 124.333 120.400 -0.134 0.000 2.467 64 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 64 D C 0.855 177.059 176.300 -0.161 0.000 1.103 64 D CA -0.129 53.816 54.000 -0.092 0.000 0.886 64 D CB 1.165 41.918 40.800 -0.078 0.000 1.025 64 D HN 0.479 nan 8.370 nan 0.000 0.514 65 L N 3.080 124.264 121.223 -0.065 0.000 2.093 65 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 65 L C 2.238 179.013 176.870 -0.158 0.000 1.085 65 L CA 0.502 55.306 54.840 -0.060 0.000 0.755 65 L CB -0.173 42.012 42.059 0.209 0.000 0.904 65 L HN 0.391 nan 8.230 nan 0.000 0.435 66 L N 0.345 121.520 121.223 -0.081 0.000 2.012 66 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 66 L C 2.487 179.151 176.870 -0.343 0.000 1.073 66 L CA 1.953 56.560 54.840 -0.388 0.000 0.748 66 L CB -0.592 41.500 42.059 0.055 0.000 0.891 66 L HN 0.307 nan 8.230 nan 0.000 0.431 67 E N -0.498 119.609 120.200 -0.155 0.000 2.051 67 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 67 E C 2.243 178.731 176.600 -0.187 0.000 0.991 67 E CA 1.572 57.911 56.400 -0.102 0.000 0.799 67 E CB -0.333 29.320 29.700 -0.079 0.000 0.748 67 E HN 0.596 nan 8.360 nan 0.000 0.449 68 L N 0.667 121.684 121.223 -0.343 0.000 2.187 68 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 68 L C 2.777 179.480 176.870 -0.279 0.000 1.100 68 L CA 0.774 55.307 54.840 -0.512 0.000 0.765 68 L CB -0.339 40.992 42.059 -1.214 0.000 0.904 68 L HN 0.411 nan 8.230 nan 0.000 0.437 69 M N -1.168 118.252 119.600 -0.300 0.000 2.160 69 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 69 M C 2.244 178.408 176.300 -0.226 0.000 1.073 69 M CA 1.880 57.012 55.300 -0.279 0.000 1.142 69 M CB -0.344 31.807 32.600 -0.747 0.000 1.358 69 M HN 0.158 nan 8.290 nan 0.000 0.422 70 Y N 0.210 120.398 120.300 -0.187 0.000 2.293 70 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 70 Y C 2.587 178.439 175.900 -0.080 0.000 1.137 70 Y CA 1.214 59.235 58.100 -0.132 0.000 1.202 70 Y CB -0.123 38.257 38.460 -0.133 0.000 0.990 70 Y HN 0.257 nan 8.280 nan 0.000 0.537 71 K N -0.099 120.341 120.400 0.066 0.000 2.057 71 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 71 K C -0.132 176.510 176.600 0.070 0.000 1.050 71 K CA 1.668 57.980 56.287 0.043 0.000 0.935 71 K CB 0.229 32.726 32.500 -0.005 0.000 0.715 71 K HN 0.042 nan 8.250 nan 0.000 0.439 72 D N -1.304 119.159 120.400 0.105 0.000 2.668 72 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 72 D C -2.402 174.000 176.300 0.170 0.000 1.268 72 D CA -1.723 52.370 54.000 0.154 0.000 0.842 72 D CB 1.327 42.265 40.800 0.230 0.000 1.399 72 D HN -0.139 nan 8.370 nan 0.000 0.530 73 P HA -0.086 nan 4.420 nan 0.000 0.217 73 P C 1.286 178.633 177.300 0.079 0.000 1.150 73 P CA 0.853 64.002 63.100 0.082 0.000 0.832 73 P CB 0.332 32.067 31.700 0.059 0.000 0.787 74 K N -0.179 120.255 120.400 0.057 0.000 2.211 74 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 74 K C 2.003 178.594 176.600 -0.015 0.000 1.047 74 K CA 1.108 57.412 56.287 0.028 0.000 0.935 74 K CB -0.130 32.382 32.500 0.020 0.000 0.728 74 K HN 0.217 nan 8.250 nan 0.000 0.452 75 K N -0.869 119.509 120.400 -0.035 0.000 2.262 75 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 75 K C 1.175 177.568 176.600 -0.346 0.000 1.058 75 K CA 0.326 56.480 56.287 -0.223 0.000 0.974 75 K CB 0.248 32.577 32.500 -0.286 0.000 0.910 75 K HN 0.092 nan 8.250 nan 0.000 0.484 76 W N 0.255 121.553 121.300 -0.004 0.000 3.177 76 W HA 0.296 4.956 4.660 -0.000 0.000 0.309 76 W C 1.733 178.272 176.519 0.032 0.000 1.224 76 W CA 0.094 57.438 57.345 -0.001 0.000 1.718 76 W CB 0.497 29.936 29.460 -0.033 0.000 1.078 76 W HN 0.110 nan 8.180 nan 0.000 0.618 77 A N 0.674 123.611 122.820 0.195 0.000 1.877 77 A HA -0.244 4.075 4.320 -0.000 0.000 0.216 77 A C 1.906 179.597 177.584 0.179 0.000 1.186 77 A CA 2.089 54.242 52.037 0.193 0.000 0.620 77 A CB -0.722 18.361 19.000 0.139 0.000 0.822 77 A HN 0.254 nan 8.150 nan 0.000 0.443 78 M N 0.890 120.547 119.600 0.095 0.000 2.065 78 M HA -0.070 4.410 4.480 -0.000 0.000 0.259 78 M C -0.861 175.452 176.300 0.022 0.000 1.071 78 M CA 2.508 57.831 55.300 0.040 0.000 1.109 78 M CB -1.264 31.334 32.600 -0.003 0.000 1.313 78 M HN 0.226 nan 8.290 nan 0.000 0.408 79 P HA -0.152 nan 4.420 nan 0.000 0.216 79 P C 1.800 179.168 177.300 0.114 0.000 1.153 79 P CA 1.457 64.600 63.100 0.072 0.000 0.848 79 P CB -0.617 31.166 31.700 0.138 0.000 0.787 80 F N 1.562 121.544 119.950 0.053 0.000 2.046 80 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 80 F C 2.322 178.025 175.800 -0.162 0.000 1.123 80 F CA 1.798 59.775 58.000 -0.038 0.000 1.199 80 F CB -1.053 37.906 39.000 -0.069 0.000 0.972 80 F HN -0.220 nan 8.300 nan 0.000 0.474 81 Q N 0.200 119.792 119.800 -0.346 0.000 2.096 81 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 81 Q C 2.606 178.364 176.000 -0.405 0.000 0.982 81 Q CA 1.663 57.190 55.803 -0.460 0.000 0.850 81 Q CB -1.163 27.504 28.738 -0.119 0.000 0.901 81 Q HN 0.517 nan 8.270 nan 0.000 0.422 82 S N -0.213 115.322 115.700 -0.274 0.000 2.365 82 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 82 S C 1.851 176.273 174.600 -0.297 0.000 1.039 82 S CA 1.274 59.288 58.200 -0.310 0.000 1.033 82 S CB -0.322 62.730 63.200 -0.247 0.000 0.887 82 S HN 0.464 nan 8.310 nan 0.000 0.447 83 Y N 1.978 122.051 120.300 -0.379 0.000 2.181 83 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 83 Y C 2.252 177.902 175.900 -0.418 0.000 1.146 83 Y CA 1.232 59.130 58.100 -0.337 0.000 1.164 83 Y CB -0.758 37.557 38.460 -0.240 0.000 0.982 83 Y HN 0.116 nan 8.280 nan 0.000 0.515 84 V N -0.539 118.876 119.914 -0.833 0.000 2.255 84 V HA -0.383 3.737 4.120 -0.000 0.000 0.247 84 V C 2.309 178.132 176.094 -0.452 0.000 1.051 84 V CA 2.527 64.284 62.300 -0.906 0.000 1.018 84 V CB -1.260 29.821 31.823 -1.237 0.000 0.641 84 V HN 0.439 nan 8.190 nan 0.000 0.445 85 T N 0.467 114.789 114.554 -0.385 0.000 2.665 85 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 85 T C 1.868 176.421 174.700 -0.245 0.000 1.035 85 T CA 2.137 64.092 62.100 -0.243 0.000 1.151 85 T CB -0.428 68.258 68.868 -0.303 0.000 0.862 85 T HN 0.317 nan 8.240 nan 0.000 0.438 86 L N 1.630 122.656 121.223 -0.329 0.000 1.989 86 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 86 L C 2.754 179.477 176.870 -0.245 0.000 1.071 86 L CA 2.542 57.214 54.840 -0.280 0.000 0.749 86 L CB -1.438 40.459 42.059 -0.269 0.000 0.890 86 L HN 0.468 nan 8.230 nan 0.000 0.431 87 T N -3.641 110.704 114.554 -0.348 0.000 2.833 87 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 87 T C 1.925 176.550 174.700 -0.125 0.000 1.054 87 T CA 1.460 63.428 62.100 -0.220 0.000 1.135 87 T CB -0.441 68.350 68.868 -0.130 0.000 0.869 87 T HN 0.220 nan 8.240 nan 0.000 0.466 88 M N 1.201 120.736 119.600 -0.109 0.000 2.067 88 M HA 0.117 4.597 4.480 -0.000 0.000 0.260 88 M C 2.486 178.734 176.300 -0.086 0.000 1.069 88 M CA 1.267 56.492 55.300 -0.125 0.000 1.117 88 M CB -1.385 31.171 32.600 -0.073 0.000 1.334 88 M HN 0.304 nan 8.290 nan 0.000 0.407 89 L N -0.399 120.825 121.223 0.001 0.000 2.079 89 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 89 L C 2.552 179.455 176.870 0.055 0.000 1.081 89 L CA 1.339 56.221 54.840 0.070 0.000 0.752 89 L CB -0.638 41.438 42.059 0.028 0.000 0.896 89 L HN 0.425 nan 8.230 nan 0.000 0.433 90 Q N -0.768 119.026 119.800 -0.010 0.000 2.096 90 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 90 Q C 2.421 178.413 176.000 -0.014 0.000 0.982 90 Q CA 1.964 57.767 55.803 -0.001 0.000 0.850 90 Q CB -0.026 28.692 28.738 -0.034 0.000 0.901 90 Q HN 0.412 nan 8.270 nan 0.000 0.422 91 S N -0.518 115.135 115.700 -0.079 0.000 2.357 91 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 91 S C 1.622 176.172 174.600 -0.085 0.000 1.031 91 S CA 0.690 58.819 58.200 -0.118 0.000 0.982 91 S CB -0.230 62.840 63.200 -0.216 0.000 0.853 91 S HN 0.422 nan 8.310 nan 0.000 0.458 92 H N 1.360 120.407 119.070 -0.039 0.000 2.457 92 H HA -0.033 4.523 4.556 -0.000 0.000 0.297 92 H C 2.282 177.586 175.328 -0.039 0.000 1.092 92 H CA 1.794 57.812 56.048 -0.051 0.000 1.309 92 H CB -0.303 29.406 29.762 -0.087 0.000 1.382 92 H HN 0.585 nan 8.280 nan 0.000 0.535 93 T N -3.095 111.521 114.554 0.104 0.000 2.985 93 T HA 0.434 4.784 4.350 -0.000 0.000 0.254 93 T C 1.081 175.795 174.700 0.025 0.000 1.021 93 T CA 0.215 62.343 62.100 0.046 0.000 0.957 93 T CB 0.070 68.999 68.868 0.102 0.000 1.047 93 T HN 0.316 nan 8.240 nan 0.000 0.511 94 A N 4.384 127.227 122.820 0.037 0.000 2.580 94 A HA 0.407 4.727 4.320 -0.000 0.000 0.244 94 A C -1.973 175.620 177.584 0.016 0.000 1.045 94 A CA -0.746 51.307 52.037 0.027 0.000 0.761 94 A CB -0.356 18.651 19.000 0.011 0.000 0.962 94 A HN 0.390 nan 8.150 nan 0.000 0.512 95 P HA 0.378 nan 4.420 nan 0.000 0.278 95 P C -0.250 177.059 177.300 0.016 0.000 1.238 95 P CA 0.028 63.134 63.100 0.010 0.000 0.794 95 P CB 1.434 33.142 31.700 0.013 0.000 0.955 96 T N 1.090 115.655 114.554 0.018 0.000 2.942 96 T HA 0.246 4.596 4.350 -0.000 0.000 0.327 96 T C 0.608 175.324 174.700 0.026 0.000 1.360 96 T CA -0.559 61.555 62.100 0.023 0.000 1.055 96 T CB 0.713 69.597 68.868 0.027 0.000 1.261 96 T HN 0.187 nan 8.240 nan 0.000 0.485 97 N N 1.450 120.167 118.700 0.027 0.000 2.415 97 N HA 0.078 4.818 4.740 -0.000 0.000 0.176 97 N C 0.323 175.852 175.510 0.033 0.000 1.042 97 N CA 0.342 53.408 53.050 0.027 0.000 0.902 97 N CB 0.245 38.746 38.487 0.024 0.000 0.986 97 N HN 0.500 nan 8.380 nan 0.000 0.447 98 K N 1.247 121.670 120.400 0.038 0.000 2.397 98 K HA 0.036 4.356 4.320 -0.000 0.000 0.265 98 K C 0.999 177.631 176.600 0.052 0.000 0.982 98 K CA 0.079 56.393 56.287 0.046 0.000 0.931 98 K CB 0.778 33.310 32.500 0.053 0.000 0.943 98 K HN -0.100 nan 8.250 nan 0.000 0.501 99 K N 0.526 120.958 120.400 0.054 0.000 2.367 99 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 99 K C 0.236 176.892 176.600 0.094 0.000 1.027 99 K CA -0.052 56.272 56.287 0.061 0.000 1.075 99 K CB -0.094 32.428 32.500 0.037 0.000 0.845 99 K HN 0.354 nan 8.250 nan 0.000 0.529 100 L N 0.084 121.366 121.223 0.098 0.000 2.455 100 L HA 0.387 4.727 4.340 -0.000 0.000 0.264 100 L C -1.523 175.410 176.870 0.106 0.000 0.968 100 L CA -0.438 54.485 54.840 0.138 0.000 0.827 100 L CB 2.082 44.215 42.059 0.123 0.000 1.317 100 L HN -0.237 nan 8.230 nan 0.000 0.407 101 K N 5.043 125.507 120.400 0.107 0.000 2.397 101 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 101 K C -1.688 174.930 176.600 0.030 0.000 0.932 101 K CA -0.555 55.766 56.287 0.056 0.000 0.795 101 K CB 1.426 33.956 32.500 0.049 0.000 1.159 101 K HN 0.662 nan 8.250 nan 0.000 0.424 102 I N 4.720 125.282 120.570 -0.013 0.000 2.418 102 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 102 I C -0.501 175.587 176.117 -0.047 0.000 1.008 102 I CA -0.587 60.676 61.300 -0.061 0.000 1.104 102 I CB 1.884 39.763 38.000 -0.203 0.000 1.264 102 I HN 0.484 nan 8.210 nan 0.000 0.438 103 M N 5.344 124.931 119.600 -0.022 0.000 2.311 103 M HA 0.315 4.795 4.480 -0.000 0.000 0.325 103 M C -0.331 175.976 176.300 0.012 0.000 1.061 103 M CA -0.551 54.734 55.300 -0.025 0.000 0.957 103 M CB 2.142 34.714 32.600 -0.046 0.000 1.646 103 M HN 0.492 nan 8.290 nan 0.000 0.434 104 E N 5.185 125.390 120.200 0.008 0.000 2.223 104 E HA 0.256 4.606 4.350 -0.000 0.000 0.282 104 E C -0.475 176.171 176.600 0.078 0.000 1.046 104 E CA -0.157 56.276 56.400 0.055 0.000 0.857 104 E CB 0.627 30.353 29.700 0.043 0.000 1.055 104 E HN 0.551 nan 8.360 nan 0.000 0.409 105 R N 1.189 121.781 120.500 0.154 0.000 3.824 105 R HA -0.193 4.147 4.340 -0.000 0.000 0.502 105 R C -0.866 175.535 176.300 0.167 0.000 0.241 105 R CA 1.105 57.336 56.100 0.218 0.000 1.568 105 R CB -1.648 28.788 30.300 0.226 0.000 1.045 105 R HN 0.909 nan 8.270 nan 0.000 0.545 106 S N -1.763 114.050 115.700 0.189 0.000 2.636 106 S HA 0.376 4.846 4.470 -0.000 0.000 0.268 106 S C 0.603 175.235 174.600 0.054 0.000 1.159 106 S CA -0.351 57.951 58.200 0.170 0.000 0.815 106 S CB 1.160 64.614 63.200 0.422 0.000 1.130 106 S HN 0.732 nan 8.310 nan 0.000 0.471 107 I N 0.515 121.089 120.570 0.007 0.000 2.315 107 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 107 I C 1.629 177.413 176.117 -0.555 0.000 1.125 107 I CA 1.672 62.795 61.300 -0.296 0.000 1.392 107 I CB -0.253 37.502 38.000 -0.409 0.000 1.065 107 I HN 0.683 nan 8.210 nan 0.000 0.424 108 F N 0.628 120.409 119.950 -0.281 0.000 2.084 108 F HA -0.216 4.311 4.527 0.000 0.000 0.296 108 F C 2.834 178.115 175.800 -0.866 0.000 1.111 108 F CA 1.382 58.966 58.000 -0.693 0.000 1.224 108 F CB -1.082 37.700 39.000 -0.364 0.000 0.991 108 F HN 0.098 nan 8.300 nan 0.000 0.471 109 S N 0.739 116.277 115.700 -0.271 0.000 2.383 109 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 109 S C 2.211 176.824 174.600 0.022 0.000 1.030 109 S CA 0.808 58.914 58.200 -0.157 0.000 1.002 109 S CB -1.090 62.308 63.200 0.330 0.000 0.829 109 S HN 0.343 nan 8.310 nan 0.000 0.467 110 A N 2.536 125.351 122.820 -0.008 0.000 1.883 110 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 110 A C 2.299 179.823 177.584 -0.099 0.000 1.186 110 A CA 1.702 53.748 52.037 0.015 0.000 0.624 110 A CB -0.679 18.262 19.000 -0.097 0.000 0.822 110 A HN 0.535 nan 8.150 nan 0.000 0.444 111 R N -1.764 118.450 120.500 -0.476 0.000 2.055 111 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 111 R C 1.990 178.057 176.300 -0.387 0.000 1.143 111 R CA 1.655 57.323 56.100 -0.721 0.000 0.945 111 R CB -0.430 28.938 30.300 -1.553 0.000 0.841 111 R HN 0.643 nan 8.270 nan 0.000 0.429 112 Y N -0.788 119.247 120.300 -0.442 0.000 2.457 112 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 112 Y C 2.223 177.923 175.900 -0.334 0.000 1.125 112 Y CA 0.151 57.987 58.100 -0.440 0.000 1.254 112 Y CB 0.339 38.325 38.460 -0.789 0.000 1.012 112 Y HN 0.228 nan 8.280 nan 0.000 0.555 113 C N -1.972 117.214 119.300 -0.189 0.000 2.463 113 C HA 0.103 4.563 4.460 -0.000 0.000 0.322 113 C C 2.225 177.090 174.990 -0.209 0.000 1.556 113 C CA -0.323 58.535 59.018 -0.266 0.000 2.225 113 C CB -1.109 26.324 27.740 -0.512 0.000 1.995 113 C HN 0.341 nan 8.230 nan 0.000 0.678 114 F N 1.737 121.683 119.950 -0.007 0.000 2.084 114 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 114 F C 2.495 178.345 175.800 0.085 0.000 1.111 114 F CA 1.616 59.655 58.000 0.065 0.000 1.224 114 F CB -1.098 37.953 39.000 0.085 0.000 0.991 114 F HN -0.056 nan 8.300 nan 0.000 0.471 115 V N 0.084 120.147 119.914 0.248 0.000 2.287 115 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 115 V C 2.385 178.616 176.094 0.228 0.000 1.053 115 V CA 2.244 64.688 62.300 0.241 0.000 1.027 115 V CB -0.593 31.384 31.823 0.257 0.000 0.646 115 V HN 0.266 nan 8.190 nan 0.000 0.447 116 E N 0.916 121.215 120.200 0.164 0.000 2.058 116 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 116 E C 2.097 178.718 176.600 0.034 0.000 0.997 116 E CA 2.070 58.526 56.400 0.093 0.000 0.801 116 E CB -0.623 29.110 29.700 0.055 0.000 0.746 116 E HN 0.638 nan 8.360 nan 0.000 0.450 117 N N -0.746 117.978 118.700 0.041 0.000 2.142 117 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 117 N C 1.932 177.509 175.510 0.112 0.000 1.023 117 N CA 1.379 54.456 53.050 0.046 0.000 0.852 117 N CB -0.130 38.354 38.487 -0.005 0.000 0.998 117 N HN 0.264 nan 8.380 nan 0.000 0.424 118 M N 0.594 120.294 119.600 0.166 0.000 2.213 118 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 118 M C 2.356 178.721 176.300 0.110 0.000 1.062 118 M CA 1.193 56.601 55.300 0.179 0.000 1.105 118 M CB -0.095 32.634 32.600 0.215 0.000 1.385 118 M HN 0.130 nan 8.290 nan 0.000 0.417 119 R N 0.139 120.675 120.500 0.060 0.000 2.062 119 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 119 R C 2.175 178.439 176.300 -0.060 0.000 1.136 119 R CA 1.576 57.642 56.100 -0.056 0.000 0.948 119 R CB -0.140 29.958 30.300 -0.337 0.000 0.845 119 R HN 0.288 nan 8.270 nan 0.000 0.430 120 R N 0.585 121.056 120.500 -0.047 0.000 2.091 120 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 120 R C 1.716 178.025 176.300 0.015 0.000 1.136 120 R CA 1.993 58.078 56.100 -0.025 0.000 0.959 120 R CB -0.430 29.864 30.300 -0.010 0.000 0.856 120 R HN 0.612 nan 8.270 nan 0.000 0.437 121 N N -0.693 118.039 118.700 0.053 0.000 2.314 121 N HA 0.008 4.748 4.740 -0.000 0.000 0.200 121 N C 0.545 176.091 175.510 0.060 0.000 1.135 121 N CA 0.518 53.610 53.050 0.070 0.000 0.835 121 N CB 0.825 39.382 38.487 0.117 0.000 0.989 121 N HN 0.224 nan 8.380 nan 0.000 0.478 122 G N 0.446 109.272 108.800 0.043 0.000 2.153 122 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.252 122 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.252 122 G C 0.818 175.749 174.900 0.053 0.000 0.994 122 G CA 0.584 45.707 45.100 0.038 0.000 0.698 122 G HN 0.434 nan 8.290 nan 0.000 0.521 123 S N -0.698 115.047 115.700 0.074 0.000 2.355 123 S HA 0.141 4.611 4.470 -0.000 0.000 0.222 123 S C 1.207 175.854 174.600 0.079 0.000 1.031 123 S CA 0.655 58.903 58.200 0.080 0.000 0.993 123 S CB 0.051 63.314 63.200 0.105 0.000 0.859 123 S HN 0.483 nan 8.310 nan 0.000 0.453 124 L N 2.289 123.569 121.223 0.095 0.000 2.260 124 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 124 L C 0.351 177.273 176.870 0.087 0.000 1.057 124 L CA -0.361 54.543 54.840 0.107 0.000 0.811 124 L CB 0.895 43.055 42.059 0.169 0.000 1.184 124 L HN 0.155 nan 8.230 nan 0.000 0.429 125 E N 1.104 121.346 120.200 0.070 0.000 2.391 125 E HA -0.059 4.291 4.350 -0.000 0.000 0.255 125 E C 0.579 177.236 176.600 0.094 0.000 1.187 125 E CA -0.257 56.179 56.400 0.059 0.000 0.941 125 E CB 0.832 30.555 29.700 0.038 0.000 1.010 125 E HN 0.411 nan 8.360 nan 0.000 0.458 126 Q N 1.197 121.045 119.800 0.080 0.000 2.045 126 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 126 Q C 1.870 177.956 176.000 0.144 0.000 0.991 126 Q CA 2.339 58.212 55.803 0.117 0.000 0.851 126 Q CB -0.890 27.892 28.738 0.073 0.000 0.911 126 Q HN 0.761 nan 8.270 nan 0.000 0.418 127 G N -0.476 108.374 108.800 0.084 0.000 2.442 127 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 127 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 127 G C 1.412 176.349 174.900 0.062 0.000 1.141 127 G CA 1.073 46.209 45.100 0.060 0.000 0.763 127 G HN 0.365 nan 8.290 nan 0.000 0.554 128 M N -1.115 118.531 119.600 0.076 0.000 2.099 128 M HA 0.048 4.528 4.480 -0.000 0.000 0.262 128 M C 2.322 178.683 176.300 0.102 0.000 1.067 128 M CA 1.232 56.574 55.300 0.070 0.000 1.124 128 M CB -0.359 32.280 32.600 0.064 0.000 1.353 128 M HN 0.324 nan 8.290 nan 0.000 0.410 129 Y N 1.529 121.854 120.300 0.042 0.000 2.097 129 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 129 Y C 2.117 178.057 175.900 0.068 0.000 1.152 129 Y CA 1.826 59.963 58.100 0.062 0.000 1.136 129 Y CB -0.529 37.968 38.460 0.062 0.000 0.975 129 Y HN 0.258 nan 8.280 nan 0.000 0.498 130 N N -0.397 118.304 118.700 0.001 0.000 2.149 130 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 130 N C 1.772 177.218 175.510 -0.107 0.000 1.019 130 N CA 1.997 54.996 53.050 -0.086 0.000 0.857 130 N CB -0.724 37.786 38.487 0.038 0.000 0.997 130 N HN 0.436 nan 8.380 nan 0.000 0.426 131 T N 2.139 116.666 114.554 -0.045 0.000 2.674 131 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 131 T C 2.186 176.901 174.700 0.024 0.000 1.039 131 T CA 0.657 62.755 62.100 -0.003 0.000 1.150 131 T CB -0.290 68.602 68.868 0.039 0.000 0.864 131 T HN 0.139 nan 8.240 nan 0.000 0.427 132 L N 0.804 121.994 121.223 -0.056 0.000 2.013 132 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 132 L C 2.947 179.707 176.870 -0.184 0.000 1.073 132 L CA 1.283 56.031 54.840 -0.153 0.000 0.753 132 L CB -0.525 41.458 42.059 -0.128 0.000 0.890 132 L HN 0.195 nan 8.230 nan 0.000 0.432 133 E N -0.188 119.898 120.200 -0.190 0.000 2.072 133 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 133 E C 2.164 178.766 176.600 0.004 0.000 0.985 133 E CA 0.839 57.193 56.400 -0.076 0.000 0.801 133 E CB -0.056 29.447 29.700 -0.327 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.452 134 E N -0.170 119.998 120.200 -0.054 0.000 2.085 134 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 134 E C 1.909 178.478 176.600 -0.052 0.000 0.994 134 E CA 0.678 57.036 56.400 -0.069 0.000 0.801 134 E CB -0.481 29.131 29.700 -0.147 0.000 0.743 134 E HN 0.379 nan 8.360 nan 0.000 0.453 135 W N 0.231 121.454 121.300 -0.129 0.000 2.354 135 W HA -0.201 4.459 4.660 -0.000 0.000 0.315 135 W C 2.297 178.776 176.519 -0.066 0.000 1.206 135 W CA 1.316 58.582 57.345 -0.132 0.000 1.290 135 W CB -0.851 28.428 29.460 -0.302 0.000 1.152 135 W HN 0.178 nan 8.180 nan 0.000 0.489 136 Y N 0.417 120.838 120.300 0.202 0.000 2.151 136 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 136 Y C 2.386 178.325 175.900 0.065 0.000 1.166 136 Y CA 1.599 59.740 58.100 0.067 0.000 1.163 136 Y CB -0.513 37.925 38.460 -0.038 0.000 0.974 136 Y HN -0.091 nan 8.280 nan 0.000 0.511 137 K N -0.769 119.761 120.400 0.215 0.000 2.057 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 137 K C 1.918 178.592 176.600 0.124 0.000 1.050 137 K CA 1.594 57.963 56.287 0.137 0.000 0.935 137 K CB -0.468 32.089 32.500 0.095 0.000 0.715 137 K HN 0.257 nan 8.250 nan 0.000 0.439 138 F N 1.793 121.740 119.950 -0.005 0.000 2.186 138 F HA -0.081 4.446 4.527 0.000 0.000 0.299 138 F C 1.861 177.687 175.800 0.043 0.000 1.090 138 F CA 0.944 58.923 58.000 -0.035 0.000 1.307 138 F CB -0.068 38.827 39.000 -0.174 0.000 1.019 138 F HN -0.134 nan 8.300 nan 0.000 0.489 139 I N 0.961 121.617 120.570 0.142 0.000 2.226 139 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 139 I C 2.455 178.546 176.117 -0.044 0.000 1.100 139 I CA 1.850 63.194 61.300 0.073 0.000 1.374 139 I CB -0.599 37.509 38.000 0.181 0.000 1.057 139 I HN 0.294 nan 8.210 nan 0.000 0.413 140 E N 0.801 120.996 120.200 -0.007 0.000 2.274 140 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 140 E C 1.672 178.240 176.600 -0.054 0.000 0.996 140 E CA 1.045 57.439 56.400 -0.010 0.000 0.840 140 E CB -0.265 29.462 29.700 0.045 0.000 0.772 140 E HN 0.513 nan 8.360 nan 0.000 0.491 141 E N 0.542 120.659 120.200 -0.138 0.000 2.371 141 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 141 E C 1.603 178.065 176.600 -0.230 0.000 1.012 141 E CA 1.144 57.443 56.400 -0.169 0.000 0.860 141 E CB 0.423 30.013 29.700 -0.184 0.000 0.811 141 E HN 0.425 nan 8.360 nan 0.000 0.502 142 S N -1.122 114.392 115.700 -0.310 0.000 2.631 142 S HA 0.235 4.705 4.470 -0.000 0.000 0.246 142 S C 0.429 174.996 174.600 -0.056 0.000 1.068 142 S CA -0.458 57.575 58.200 -0.280 0.000 0.995 142 S CB 0.566 63.379 63.200 -0.645 0.000 0.944 142 S HN -0.033 nan 8.310 nan 0.000 0.529 143 I N 2.364 122.926 120.570 -0.013 0.000 2.474 143 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 143 I C -0.642 175.527 176.117 0.086 0.000 1.005 143 I CA -0.895 60.472 61.300 0.112 0.000 1.113 143 I CB 1.799 39.877 38.000 0.129 0.000 1.289 143 I HN 0.244 nan 8.210 nan 0.000 0.436 144 H N 5.890 124.964 119.070 0.008 0.000 2.723 144 H HA 0.442 4.998 4.556 -0.000 0.000 0.294 144 H C -1.197 174.096 175.328 -0.058 0.000 1.079 144 H CA -0.305 55.724 56.048 -0.032 0.000 1.411 144 H CB 0.819 30.552 29.762 -0.048 0.000 1.439 144 H HN 0.248 nan 8.280 nan 0.000 0.474 145 V N 6.517 126.104 119.914 -0.546 0.000 2.277 145 V HA 0.094 4.214 4.120 -0.000 0.000 0.269 145 V C 0.118 175.861 176.094 -0.584 0.000 1.036 145 V CA -0.808 61.152 62.300 -0.568 0.000 0.821 145 V CB 0.496 31.974 31.823 -0.577 0.000 1.052 145 V HN 0.764 nan 8.190 nan 0.000 0.462 146 Q N 3.733 123.196 119.800 -0.561 0.000 2.271 146 Q HA 0.532 4.872 4.340 -0.000 0.000 0.273 146 Q C -0.185 175.752 176.000 -0.105 0.000 1.051 146 Q CA 0.404 56.038 55.803 -0.282 0.000 0.901 146 Q CB 1.004 29.696 28.738 -0.077 0.000 1.174 146 Q HN 0.903 nan 8.270 nan 0.000 0.385 147 A N 4.766 127.532 122.820 -0.091 0.000 2.547 147 A HA 0.349 4.669 4.320 -0.000 0.000 0.279 147 A C -0.773 176.706 177.584 -0.174 0.000 1.088 147 A CA -0.679 51.314 52.037 -0.074 0.000 0.796 147 A CB 0.947 19.968 19.000 0.034 0.000 1.308 147 A HN 0.865 nan 8.150 nan 0.000 0.415 148 D N 0.866 121.063 120.400 -0.339 0.000 2.423 148 D HA 0.217 4.857 4.640 -0.000 0.000 0.212 148 D C -0.253 175.861 176.300 -0.310 0.000 1.060 148 D CA 0.673 54.390 54.000 -0.472 0.000 0.872 148 D CB 0.983 41.065 40.800 -1.198 0.000 1.012 148 D HN 0.408 nan 8.370 nan 0.000 0.503 149 L N 0.846 121.929 121.223 -0.233 0.000 2.565 149 L HA 0.374 4.714 4.340 -0.000 0.000 0.261 149 L C -1.942 174.903 176.870 -0.042 0.000 0.932 149 L CA -0.453 54.346 54.840 -0.068 0.000 0.878 149 L CB 2.337 44.437 42.059 0.068 0.000 1.333 149 L HN -0.247 nan 8.230 nan 0.000 0.409 150 I N 5.397 125.938 120.570 -0.049 0.000 2.377 150 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 150 I C -0.458 175.648 176.117 -0.018 0.000 0.987 150 I CA -0.426 60.844 61.300 -0.050 0.000 1.185 150 I CB 1.643 39.545 38.000 -0.164 0.000 1.341 150 I HN 0.465 nan 8.210 nan 0.000 0.455 151 I N 6.559 127.139 120.570 0.016 0.000 2.312 151 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 151 I C -0.926 175.217 176.117 0.044 0.000 1.008 151 I CA -0.664 60.648 61.300 0.019 0.000 1.226 151 I CB 0.860 38.871 38.000 0.018 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.934 128.157 120.300 -0.128 0.000 2.404 152 Y HA 0.354 4.904 4.550 -0.000 0.000 0.344 152 Y C -0.343 175.481 175.900 -0.126 0.000 0.970 152 Y CA -1.403 56.622 58.100 -0.126 0.000 1.180 152 Y CB 0.691 39.057 38.460 -0.157 0.000 1.138 152 Y HN 0.366 nan 8.280 nan 0.000 0.510 153 L N 8.168 129.408 121.223 0.028 0.000 2.395 153 L HA 0.274 4.614 4.340 -0.000 0.000 0.268 153 L C 0.762 177.441 176.870 -0.319 0.000 1.223 153 L CA 0.016 54.747 54.840 -0.181 0.000 1.093 153 L CB -0.262 41.720 42.059 -0.129 0.000 1.349 153 L HN 0.507 nan 8.230 nan 0.000 0.427 154 R N 2.230 122.301 120.500 -0.714 0.000 2.442 154 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 154 R C -0.133 175.995 176.300 -0.288 0.000 1.069 154 R CA 0.182 55.801 56.100 -0.800 0.000 1.022 154 R CB 0.817 30.558 30.300 -0.932 0.000 0.976 154 R HN 0.608 nan 8.270 nan 0.000 0.443 155 T N -0.391 114.093 114.554 -0.117 0.000 2.843 155 T HA 0.293 4.643 4.350 -0.000 0.000 0.302 155 T C -0.477 174.161 174.700 -0.103 0.000 1.232 155 T CA -1.025 61.031 62.100 -0.075 0.000 1.009 155 T CB 1.436 70.272 68.868 -0.053 0.000 1.254 155 T HN 0.513 nan 8.240 nan 0.000 0.504 156 S N 0.626 116.239 115.700 -0.145 0.000 2.565 156 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 156 S C -1.876 172.589 174.600 -0.226 0.000 1.309 156 S CA -1.043 57.001 58.200 -0.260 0.000 1.043 156 S CB 0.643 63.756 63.200 -0.144 0.000 0.939 156 S HN 0.526 nan 8.310 nan 0.000 0.504 157 P HA -0.135 nan 4.420 nan 0.000 0.217 157 P C 0.920 178.218 177.300 -0.003 0.000 1.148 157 P CA 1.313 64.340 63.100 -0.122 0.000 0.828 157 P CB 0.038 31.671 31.700 -0.112 0.000 0.783 158 E N -0.883 119.304 120.200 -0.023 0.000 2.047 158 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 158 E C 2.030 178.677 176.600 0.079 0.000 0.987 158 E CA 0.881 57.302 56.400 0.035 0.000 0.799 158 E CB -1.219 28.479 29.700 -0.004 0.000 0.752 158 E HN 0.018 nan 8.360 nan 0.000 0.449 159 V N 1.131 121.060 119.914 0.026 0.000 2.407 159 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 159 V C 2.178 178.294 176.094 0.037 0.000 1.055 159 V CA 1.756 64.071 62.300 0.025 0.000 1.049 159 V CB -0.846 30.974 31.823 -0.006 0.000 0.662 159 V HN 0.351 nan 8.190 nan 0.000 0.455 160 A N -0.610 122.234 122.820 0.039 0.000 1.845 160 A HA -0.281 4.039 4.320 -0.000 0.000 0.215 160 A C 2.165 179.789 177.584 0.067 0.000 1.195 160 A CA 2.102 54.168 52.037 0.048 0.000 0.616 160 A CB -0.949 18.083 19.000 0.054 0.000 0.832 160 A HN 0.596 nan 8.150 nan 0.000 0.443 161 Y N 0.675 120.984 120.300 0.016 0.000 2.102 161 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 161 Y C 2.409 178.320 175.900 0.019 0.000 1.178 161 Y CA 2.644 60.759 58.100 0.025 0.000 1.146 161 Y CB -0.264 38.208 38.460 0.020 0.000 0.968 161 Y HN 0.418 nan 8.280 nan 0.000 0.504 162 E N 0.432 120.688 120.200 0.094 0.000 2.038 162 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 162 E C 2.403 178.962 176.600 -0.068 0.000 1.000 162 E CA 1.764 58.179 56.400 0.024 0.000 0.803 162 E CB -0.416 29.327 29.700 0.072 0.000 0.750 162 E HN 0.462 nan 8.360 nan 0.000 0.448 163 R N -0.177 120.298 120.500 -0.041 0.000 2.105 163 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 163 R C 2.362 178.618 176.300 -0.074 0.000 1.135 163 R CA 1.644 57.721 56.100 -0.039 0.000 0.967 163 R CB -0.386 29.908 30.300 -0.010 0.000 0.861 163 R HN 0.267 nan 8.270 nan 0.000 0.442 164 I N 0.134 120.627 120.570 -0.128 0.000 2.315 164 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 164 I C 2.548 178.552 176.117 -0.189 0.000 1.117 164 I CA 1.384 62.594 61.300 -0.151 0.000 1.404 164 I CB -0.281 37.611 38.000 -0.181 0.000 1.071 164 I HN 0.218 nan 8.210 nan 0.000 0.419 165 R N 1.304 121.639 120.500 -0.274 0.000 2.092 165 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 165 R C 2.046 178.286 176.300 -0.101 0.000 1.119 165 R CA 1.330 57.303 56.100 -0.212 0.000 0.970 165 R CB -0.295 29.869 30.300 -0.227 0.000 0.864 165 R HN 0.348 nan 8.270 nan 0.000 0.440 166 Q N 1.039 120.793 119.800 -0.075 0.000 2.437 166 Q HA -0.094 4.246 4.340 -0.000 0.000 0.210 166 Q C 0.532 176.513 176.000 -0.032 0.000 0.972 166 Q CA 1.017 56.797 55.803 -0.039 0.000 0.903 166 Q CB -0.143 28.581 28.738 -0.024 0.000 0.967 166 Q HN 0.537 nan 8.270 nan 0.000 0.486 176 P HA 0.148 nan 4.420 nan 0.000 0.266 176 P C 0.828 178.259 177.300 0.218 0.000 1.193 176 P CA -0.112 63.089 63.100 0.170 0.000 0.770 176 P CB 1.182 32.948 31.700 0.109 0.000 0.836 177 L N 2.562 123.820 121.223 0.059 0.000 2.141 177 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 177 L C 2.441 179.358 176.870 0.078 0.000 1.094 177 L CA 1.900 56.750 54.840 0.016 0.000 0.763 177 L CB -0.737 41.178 42.059 -0.239 0.000 0.908 177 L HN 0.370 nan 8.230 nan 0.000 0.437 178 K N -1.563 118.886 120.400 0.082 0.000 2.063 178 K HA -0.296 4.024 4.320 -0.000 0.000 0.208 178 K C 2.206 178.909 176.600 0.173 0.000 1.048 178 K CA 1.973 58.322 56.287 0.103 0.000 0.928 178 K CB -0.539 32.016 32.500 0.090 0.000 0.713 178 K HN 0.414 nan 8.250 nan 0.000 0.442 179 Y N 1.183 121.535 120.300 0.087 0.000 2.145 179 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 179 Y C 1.680 177.655 175.900 0.125 0.000 1.145 179 Y CA 1.664 59.833 58.100 0.115 0.000 1.148 179 Y CB -0.226 38.322 38.460 0.145 0.000 0.981 179 Y HN 0.025 nan 8.280 nan 0.000 0.507 180 L N -0.318 121.009 121.223 0.174 0.000 2.131 180 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 180 L C 2.506 179.418 176.870 0.071 0.000 1.092 180 L CA 1.493 56.389 54.840 0.095 0.000 0.759 180 L CB -0.504 41.659 42.059 0.174 0.000 0.903 180 L HN 0.274 nan 8.230 nan 0.000 0.435 181 Q N -0.193 119.656 119.800 0.081 0.000 2.046 181 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 181 Q C 2.145 178.208 176.000 0.105 0.000 0.975 181 Q CA 1.729 57.588 55.803 0.093 0.000 0.836 181 Q CB 0.033 28.812 28.738 0.068 0.000 0.896 181 Q HN 0.459 nan 8.270 nan 0.000 0.428 182 E N 0.220 120.448 120.200 0.046 0.000 2.058 182 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 182 E C 2.018 178.596 176.600 -0.037 0.000 0.997 182 E CA 1.108 57.512 56.400 0.008 0.000 0.801 182 E CB -0.129 29.567 29.700 -0.006 0.000 0.746 182 E HN 0.298 nan 8.360 nan 0.000 0.450 183 L N 0.135 121.281 121.223 -0.128 0.000 2.012 183 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 183 L C 2.654 179.576 176.870 0.087 0.000 1.073 183 L CA 1.659 56.419 54.840 -0.133 0.000 0.748 183 L CB -0.499 41.394 42.059 -0.276 0.000 0.891 183 L HN 0.283 nan 8.230 nan 0.000 0.431 184 H N 0.008 119.087 119.070 0.016 0.000 2.290 184 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 184 H C 2.181 177.582 175.328 0.121 0.000 1.087 184 H CA 1.894 57.984 56.048 0.071 0.000 1.291 184 H CB 0.130 29.920 29.762 0.047 0.000 1.369 184 H HN 0.124 nan 8.280 nan 0.000 0.492 185 E N 0.441 120.653 120.200 0.020 0.000 2.085 185 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 185 E C 2.585 179.175 176.600 -0.017 0.000 0.994 185 E CA 1.065 57.457 56.400 -0.013 0.000 0.801 185 E CB -0.401 29.339 29.700 0.067 0.000 0.743 185 E HN 0.542 nan 8.360 nan 0.000 0.453 186 L N -0.426 120.797 121.223 -0.000 0.000 2.093 186 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 186 L C 2.343 179.214 176.870 0.001 0.000 1.085 186 L CA 1.055 55.886 54.840 -0.014 0.000 0.755 186 L CB -0.294 41.726 42.059 -0.065 0.000 0.904 186 L HN 0.180 nan 8.230 nan 0.000 0.435 187 H N -0.518 118.519 119.070 -0.056 0.000 2.387 187 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 187 H C 2.269 177.461 175.328 -0.226 0.000 1.090 187 H CA 1.383 57.387 56.048 -0.073 0.000 1.332 187 H CB 0.214 29.908 29.762 -0.114 0.000 1.386 187 H HN 0.222 nan 8.280 nan 0.000 0.516 188 E N 0.365 120.501 120.200 -0.106 0.000 2.047 188 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 188 E C 1.683 178.165 176.600 -0.197 0.000 0.987 188 E CA 1.027 57.303 56.400 -0.206 0.000 0.799 188 E CB -0.099 29.448 29.700 -0.255 0.000 0.752 188 E HN 0.551 nan 8.360 nan 0.000 0.449 189 D N 0.118 120.514 120.400 -0.006 0.000 2.133 189 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 189 D C 1.600 177.922 176.300 0.037 0.000 0.997 189 D CA 0.918 54.963 54.000 0.075 0.000 0.840 189 D CB -0.422 40.414 40.800 0.060 0.000 0.947 189 D HN 0.277 nan 8.370 nan 0.000 0.452 190 W N 1.077 122.252 121.300 -0.209 0.000 2.408 190 W HA 0.032 4.692 4.660 0.000 0.000 0.311 190 W C 1.803 178.175 176.519 -0.245 0.000 1.190 190 W CA 0.920 58.111 57.345 -0.257 0.000 1.321 190 W CB -0.602 28.697 29.460 -0.268 0.000 1.143 190 W HN -0.079 nan 8.180 nan 0.000 0.501 191 L 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176.000 -0.055 0.000 0.828 198 Q CA -0.356 55.445 55.803 -0.004 0.000 0.806 198 Q CB 0.118 28.951 28.738 0.158 0.000 1.423 198 Q HN 0.209 nan 8.270 nan 0.000 0.455 199 S N 1.445 117.096 115.700 -0.082 0.000 2.272 199 S HA 0.350 4.820 4.470 -0.000 0.000 0.207 199 S C 0.582 175.136 174.600 -0.078 0.000 1.336 199 S CA -0.190 57.962 58.200 -0.080 0.000 1.259 199 S CB -0.996 62.171 63.200 -0.055 0.000 1.130 199 S HN 0.800 nan 8.310 nan 0.000 0.444 200 C N 1.446 120.683 119.300 -0.105 0.000 2.705 200 C HA 0.499 4.959 4.460 -0.000 0.000 0.365 200 C C 0.628 175.563 174.990 -0.093 0.000 1.353 200 C CA -0.760 58.202 59.018 -0.093 0.000 2.339 200 C CB -0.164 27.507 27.740 -0.115 0.000 2.576 200 C HN 0.619 nan 8.230 nan 0.000 0.716 201 K N 1.966 122.329 120.400 -0.062 0.000 2.368 201 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 201 K C -0.358 176.199 176.600 -0.071 0.000 1.035 201 K CA 0.042 56.299 56.287 -0.050 0.000 0.973 201 K CB 0.936 33.433 32.500 -0.005 0.000 0.957 201 K HN 0.635 nan 8.250 nan 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